├── .gitattributes ├── .github ├── CONTRIBUTING.md ├── PULL_REQUEST_TEMPLATE.md └── workflows │ └── CI.yaml ├── .gitignore ├── .lgtm.yml ├── .readthedocs.yaml ├── CHANGELOG.md ├── CODE_OF_CONDUCT.md ├── LICENSE ├── MANIFEST.in ├── README.md ├── data ├── chembl_ring_systems.csv └── test.smi ├── docs ├── Makefile └── source │ ├── conf.py │ ├── descriptors.rst │ ├── geometry.rst │ ├── index.rst │ ├── installation.rst │ ├── jupyter.rst │ ├── misc_utils.rst │ ├── pandas.rst │ ├── reactions.rst │ ├── reos.rst │ ├── ring_systems.rst │ ├── scaffold_finder.rst │ ├── seaborn.rst │ ├── split_utils.rst │ ├── stats.rst │ └── units.rst ├── nikki.png ├── notebooks ├── README.md ├── bootstrap_AUC.ipynb ├── catboost_wrapper.py ├── data │ └── biogen_logS.csv ├── demo_REOS.ipynb ├── demo_cross_validate.ipynb ├── demo_descriptors.ipynb ├── demo_ring_systems.ipynb ├── demo_useful_rdkit_utils.ipynb ├── explore_functional_group_filters.ipynb ├── lgbm_wrapper.py ├── parallel_conformer_generation.ipynb ├── sort_and_slice_ecfp_featuriser.py └── zinc_sample.smi ├── pyproject.toml ├── requirements.txt ├── tests ├── __init__.py ├── test.smi ├── test_chemreps.txt ├── test_geometry.py ├── test_reos.py ├── test_ring_systems.py └── test_useful_rdkit_utils.py └── useful_rdkit_utils ├── __init__.py ├── build_ring_dictionary.py ├── data └── ring_systems │ └── chembl_ring_systems.parquet ├── descriptors.py ├── geometry.py ├── jupyter_utils.py ├── misc_utils.py ├── optional.py ├── pandas_utils.py ├── reactions.py ├── reos.py ├── ring_systems.py ├── scaffold_finder.py ├── seaborn_utils.py ├── silly_walks.py ├── split_utils.py ├── stat_utils.py └── units.py /.gitattributes: -------------------------------------------------------------------------------- 1 | useful_rdkit_utils/_version.py export-subst 2 | -------------------------------------------------------------------------------- /.github/CONTRIBUTING.md: -------------------------------------------------------------------------------- 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